Cuspidine Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130002 Bellezza M, Merlino S, Perchiazzi N European Journal of Mineralogy 16 (2004) 957-969 Chemical and structural study of the Zr,Ti-disilicates in the venanzite from Pian di Celle, Umbria, Italy Locality: Pian di Celle, Umbria, Italy _database_code_amcsd 0007083 CELL PARAMETERS: 10.8940 10.5180 7.5130 90.000 109.860 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.31250 0.08790 0.02900 0.860 1.263 Zr 0.31250 0.08790 0.02900 0.140 1.263 Ca 0.41980 0.36820 0.83990 1.000 1.263 Ca 0.30610 0.09500 0.53070 1.000 1.263 Ca 0.42350 0.36840 0.33100 0.830 1.184 Na 0.42350 0.36840 0.33100 0.170 1.184 Si 0.63090 0.18930 0.22600 1.000 1.105 Si 0.62260 0.18740 0.65450 1.000 1.026 O 0.62210 0.21970 0.43760 1.000 3.000 O 0.75250 0.27810 0.23030 1.000 1.658 O 0.74210 0.27480 0.77830 1.000 1.895 O 0.66870 0.04300 0.21040 1.000 2.211 O 0.65560 0.04030 0.70420 1.000 2.606 O 0.49060 0.23440 0.09210 1.000 1.816 O 0.48010 0.23550 0.64120 1.000 1.658 F 0.60490 0.49620 0.92920 1.000 1.500 F 0.39550 0.49850 0.57440 1.000 1.579 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 14.83736849 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.06 3.79 7.3393 1 1 0 12.53 1.05 7.0662 0 0 1 16.86 3.15 5.2590 0 2 0 17.31 3.76 5.1230 2 0 0 19.53 3.95 4.5455 -2 1 1 21.06 2.36 4.2188 0 2 1 21.08 1.88 4.2135 -1 2 1 24.25 4.68 3.6697 2 2 0 26.12 4.25 3.4112 2 1 1 26.62 1.43 3.3492 0 1 2 26.70 2.30 3.3386 -2 1 2 26.88 1.23 3.3172 1 3 0 27.46 30.60 3.2484 3 1 0 29.22 100.00 3.0567 -1 2 2 30.48 13.73 2.9327 0 2 2 30.56 13.59 2.9256 -2 2 2 30.91 25.13 2.8933 2 3 0 31.23 48.23 2.8643 3 2 0 35.03 5.24 2.5615 4 0 0 35.24 7.40 2.5470 1 4 0 35.43 3.06 2.5339 2 0 2 35.62 3.74 2.5202 -4 0 2 36.09 1.32 2.4886 0 3 2 36.16 1.67 2.4843 -2 3 2 36.47 3.21 2.4634 2 1 2 36.67 4.12 2.4509 -4 1 2 36.74 2.44 2.4464 3 3 0 37.19 1.51 2.4179 -4 2 1 39.12 2.19 2.3029 4 2 0 39.25 6.33 2.2956 1 3 2 39.37 5.99 2.2888 -3 3 2 41.94 1.64 2.1542 -1 4 2 43.43 1.41 2.0835 3 4 0 43.77 1.07 2.0683 4 3 0 43.94 1.10 2.0606 1 5 0 44.10 10.29 2.0537 2 3 2 44.26 9.26 2.0464 -4 3 2 45.07 13.12 2.0114 5 1 0 45.63 5.14 1.9880 1 4 2 45.74 5.05 1.9836 -3 4 2 46.13 2.59 1.9676 3 2 2 46.35 2.75 1.9591 -5 2 2 46.68 1.24 1.9459 2 5 0 48.47 25.77 1.8782 -2 0 4 49.99 12.55 1.8246 2 4 2 50.14 11.87 1.8195 -4 4 2 50.26 1.17 1.8152 3 3 2 50.46 1.03 1.8085 -5 3 2 50.49 2.92 1.8075 0 5 2 50.54 3.17 1.8058 -2 5 2 50.99 1.20 1.7911 3 5 0 51.42 3.85 1.7771 4 1 2 51.66 3.38 1.7693 -6 1 2 52.95 10.04 1.7293 1 5 2 53.04 10.05 1.7264 -3 5 2 54.43 5.03 1.6856 6 1 0 55.40 1.56 1.6586 2 6 0 56.47 2.37 1.6296 1 1 4 56.74 2.37 1.6224 -5 1 4 56.97 1.01 1.6163 5 4 0 57.47 3.19 1.6034 4 3 2 57.70 3.18 1.5977 -6 3 2 58.51 2.50 1.5776 0 3 4 58.65 4.59 1.5739 1 2 4 58.69 2.82 1.5732 -4 3 4 58.80 1.73 1.5703 0 6 2 58.85 1.73 1.5692 -2 6 2 58.92 4.77 1.5674 -5 2 4 60.04 2.80 1.5410 5 1 2 60.30 2.92 1.5348 -7 1 2 61.28 1.02 1.5126 -1 4 4 61.37 1.02 1.5107 -3 4 4 62.47 4.31 1.4867 1 7 0 63.36 2.34 1.4679 5 5 0 64.40 2.07 1.4467 4 6 0 64.64 3.85 1.4418 2 7 0 66.28 1.78 1.4101 7 2 0 68.12 2.81 1.3764 3 1 4 68.54 2.46 1.3691 -7 1 4 69.60 1.01 1.3507 7 3 0 70.72 2.23 1.3321 5 6 0 72.48 1.62 1.3041 1 8 0 76.07 1.02 1.2512 -8 1 4 76.56 1.05 1.2444 8 2 0 78.53 2.44 1.2181 -3 2 6 82.77 1.19 1.1661 -1 7 4 82.84 1.23 1.1652 -3 7 4 83.81 1.13 1.1543 4 7 2 84.00 1.21 1.1521 -6 7 2 84.06 1.65 1.1514 8 4 0 84.68 1.08 1.1445 0 7 4 84.84 1.07 1.1429 -4 7 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.